Crystallography Open Database: Information card for 7110188

Structure parameters

Chemical name	rac-(7aS,12R)-12-(3-Nitro-phenyl)-8,9,10,11-tetrahydro-7aH,12H-7-oxa-11a-aza-benzo[a]anthracene
Formula	C22 H20 N2 O3
Calculated formula	C22 H20 N2 O3
Title of publication	Diastereoselective alpha-C-H functionalization of aliphatic N-heterocycles: an efficient route to ring fused oxazines
Authors of publication	Sujit Mahato; Surajit Haldar; Chandan K. Jana
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	332
a	8.8679 ± 0.0018 Å
b	15.764 ± 0.003 Å
c	13.088 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1829.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Hermann-Mauguin symmetry space group	P c a 21
Hall symmetry space group	P 2c -2ac
Residual factor for all reflections	0.0825
Residual factor for observed reflections	0.0456
Weighted residual factors for the observed reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for observed reflections	1.011
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Crystallography Open Database